Notable project changes since release 1.3.1 (2017-02-22).
- Non-equilibrium Green's function transport.
- Use of the ELSI library.
- Ability to perform ground state MD with excitation energies.
- Caching for transition charges in excited state.
- DFTB+ can be compiled as a library and accessed via high level API (version number is in the file api/mm/API_VERSION below the main directory).
- Onsite corrected hamiltonian for ground state energies.
- Range-separated hybrid DFTB.
- GPU acceleration using the MAGMA library for eigensolution. WARNING: this is currently an experimental feature, so should be used with care.
- Labelling of atomic orbital choices in output.
- Updated parser version to 7.
- Orbital-resolved projected eigenstates (shell-resolved were correct)
- Corrected Orbital to Shell naming conventions
- Option for removing translational and rotational degrees of freedom in modes.
- H5 correction for hydrogen bonds.
- Updated parser version to 6.
- Syntax for H5 and DampedHX corrections for hydrogen bonds unified.
- Compilation when socket interface disabled.
- Stress tensor evaluation for 3rd order DFTB.
- Tollerance keyword typo.
- Corrected erroneous Lennard-Jones-dispersion for periodic cases (broken since release 1.3)
- Forces/stresses for dual spin orbit.
- MPI-parallelism.
- Various user settings for MPI-parallelism.
- Improved thread-parallelism.
- LBGFS geometry driver.
- Evaluation of electrostatic potentials at specified points in space.
- Blurred external charges for periodic systems.
- Option to read/write restart charges as ASCII text.
- Timer for collecting timings and printing them at program end.
- Tolerance of Ewald summation can be set in user input.
- Shutdown possibility when using socket driver.
- Header for code prints release / git commit version information.
- Warning when downloading license incompatible external components.
- Tool straingen for distorting gen-files.
- Using allocatables instead of pointers where possible.
- Change to use the Fypp-preprocessor.
- Excited state (non-force) properties for multiple excitations.
- Broyden-mixer does not use file I/O.
- Source code documentation is Ford-compatible.
- Various refactorings to improve on modularity and code clarity.
- Keyword Atoms in modes_in.hsd consider only the first specified entry.
- Excited window selection in Cassida time-dependent calculation.
- Formatting of eigenvalues and fillings in detailed.out and band.out
- iPI socket interface with cluster geometries fixed (protocol contains redundant lattice information in these cases).
- Add dptools toolkit.
- Convert to LGPL 3 license.
- Restructure source tree.
- Streamline autotest suite and build system.
- Skip irrelevant tests that give false positives for particular compilation modes.
- Make geometry writing in gen and xyz files consistent.